1,12-BENZOPERYLENE CAS#: 191-24-2; ChemWhat Code: 71595

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1,12-BENZOPERYLENE
IUPAC Namehexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
Molecular StructureStructure of 1,12-BENZOPERYLENE CAS 191-24-2
CAS Registry Number 191-24-2
EINECS Number200-838-9
MDL NumberMFCD00004135
Beilstein Registry NumberNo data available
SynonymsBenzo[ghi]perylene
Molecular FormulaC22H12
Molecular Weight276.331
InChIInChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H
InChI KeyGYFAGKUZYNFMBN-UHFFFAOYSA-N
Canonical SMILESc1cc2ccc3ccc4ccc5cccc6c5c4c3c2c6c1
Patent Information
Patent IDTitlePublication Date
US2019/355908Organic Cocrystal and Applications of the Same2019
US4937292Photosensitizer1990
US2003/144562Hetero diels-alder adducts of pentacene as soluble precursors of pentacene2003

Physical Data

AppearanceYellow powder
Boiling Point500 °C(lit.)
Flash Point-18 °C
StabilityStable. Combustible. Incompatible with strong oxidizing agents.
Melting Point, °C Solvent (Melting Point)
265 – 270
268 – 272toluene
277 – 279
275 – 277
Boiling Point, °CPressure (Boiling Point), Torr
542760
Density, g·cm-3Type (Density)
1.349crystallographic

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Spectrum1H[D3]acetonitrile400
Chemical shifts1Hchloroform-d1600
Chemical shifts, Spectrum1Hchloroform-d1500
Chemical shifts13Ctetrahydrofuran-d8
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CComment (IR Spectroscopy)
Bandspotassium bromide 27
Intensity of IR bands, Bandsvarious solvent(s)-263.153096.4 – 512.5 1/cm
Spectrumvarious solvent(s)-263.153150 – 2900 1/cm
Spectrumgaseous matrix-263.21600 – 630 cm**(-1)
Description (Mass Spectrometry)
gas chromatography mass spectrometry (GCMS), spectrum
gas chromatography mass spectrometry (GCMS), electron impact (EI), tandem mass spectrometry, spectrum
photoionization, gas chromatography mass spectrometry (GCMS), spectrum
IT (ion trap), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrumtetrahydrofuran346, 362, 382
Spectrumdichloromethane303, 38771
Spectrumdichloromethane289, 300, 329, 346, 364, 385, 406
Reflection spectrum, Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,12-BENZOPERYLENE CAS 191-24-2
Route of Synthesis (ROS) of 1,12-BENZOPERYLENE CAS 191-24-2
ConditionsYield
With phthalic anhydride In 1,2-dichloro-benzene; toluene at 175℃; for 96h; Inert atmosphere; sealed pressure vessel;58 %Spectr.
With phthalic anhydride In 1,2-dichloro-benzene at 200℃; for 20h; Diels-Alder Cycloaddition; Inert atmosphere; Microwave irradiation;

Safety and Hazards

Pictogram(s)environment
SignalWarning
GHS Hazard StatementsH400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (66.67%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
H413 (33.33%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP273, P391, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight276.337
logP7.004
HBA0
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
1,12-BENZOPERYLENE CAS 191-24-2 General chemicals
1,12-BENZOPERYLENE CAS 191-24-2 ratiometric fluorescent probe to monitor microenvironment changes and monomer-micelle transition in aqueous medium

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